[
  {
    "molid": "mol4061",
    "smiles": "Nc1ncncc1NCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1[nH+]cncc1NCC(=O)[O-]",
        "std_free_energy": -6.082452297210693,
        "relative_population": 0.12264502814581058
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ncncc1NCC(=O)[O-]",
        "std_free_energy": -6.615423679351807,
        "relative_population": 0.20898565538675287
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nc[nH+]cc1NCC(=O)[O-]",
        "std_free_energy": -6.839723587036133,
        "relative_population": 0.2615343213226623
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "Nc1ncncc1[NH2+]CC(=O)[O-]",
        "std_free_energy": -7.207757949829102,
        "relative_population": 0.3778887671718534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncncc1[NH2+]CC(=O)O",
        "std_free_energy": 2.0763065814971924,
        "relative_population": 0.1872091675468851
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncncc1NCC(=O)O",
        "std_free_energy": 2.355717897415161,
        "relative_population": 0.14157296230658484
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1[nH+]cncc1NCC(=O)O",
        "std_free_energy": 1.2841591835021973,
        "relative_population": 0.4133827555978666
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "Nc1nc[nH+]cc1NCC(=O)O",
        "std_free_energy": 1.7635949850082397,
        "relative_population": 0.2559387431489039
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncncc1NCC(=O)[O-]",
        "std_free_energy": -9.161225318908691,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.01999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]